Work

Grand-Canonical-like Molecular-Dynamics Simulations by Using an Adaptive-Resolution Technique

Year: 2013

Type: article

Abstract: Many interesting and important systems in natural science, such as that of a large protein molecule in water, show regions of different molecular activities and therefore of different interest to the investigator. A new method of molecular dynamics simulations now allows the simulator to zoom in and out of the region(s) of interest ``on the fly'' with computational ease and high efficiency and brings simulations of such systems into the realm of computational capability.

Source: Physical Review X

DOI: 10.1103/physrevx.3.011018

Authors: Han Wang, Carsten Hartmann, Christof Schütte, Luigi Delle Site

Institution: Freie Universität Berlin

Language: English

Topic: Advanced Physical and Chemical Molecular Interactions

Subfield: Physical and Theoretical Chemistry

Field: Chemistry

Domain: Physical Sciences

Open Access status: gold

Estimated APC paid: $4,200

Funders: National Science Foundation, Deutsche Forschungsgemeinschaft